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Summary Geometry Related PDB entries

KM7

Summary

Name:	6-(2-{3-[3-(dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C19 H22 F N3
Formal charge:	0
Formula weight:	311.396 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(2-{3-[3-(dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine
OpenEye OEToolkits	2.0.6	6-[2-[3-[3-(dimethylamino)prop-1-ynyl]-5-fluoranyl-phenyl]ethyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(cc(C)cc(CCc1cc(F)cc(c1)C#CCN(C)C)n2)N
InChI	InChI	1.03	InChI=1S/C19H22FN3/c1-14-9-18(22-19(21)10-14)7-6-16-11-15(12-17(20)13-16)5-4-8-23(2)3/h9-13H,6-8H2,1-3H3,(H2,21,22)
InChIKey	InChI	1.03	YSCHBYRLJPUGBG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
SMILES	CACTVS	3.385	CN(C)CC#Cc1cc(F)cc(CCc2cc(C)cc(N)n2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCN(C)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2)F)C#CCN(C)C

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